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Showing metabocard for 2H-1-Benzopyran-2-one, aminomethyl- (HMDB0245783)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:50:10 UTC
Update Date2021-09-26 22:54:27 UTC
HMDB IDHMDB0245783
Secondary Accession NumbersNone
Metabolite Identification
Common Name2H-1-Benzopyran-2-one, aminomethyl-
Description2H-1-Benzopyran-2-one, aminomethyl- belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on 2H-1-Benzopyran-2-one, aminomethyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2h-1-benzopyran-2-one, aminomethyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2H-1-Benzopyran-2-one, aminomethyl- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245783 (2H-1-Benzopyran-2-one, aminomethyl-)

  Mrv1652309112100502D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0245783 (2H-1-Benzopyran-2-one, aminomethyl-)

HMDB0245783
     RDKit          3D
2H-1-Benzopyran-2-one, aminomethyl-
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.5024    0.3438   -1.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    0.5190    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    0.0930    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    0.7649   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315    0.3155   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.9945   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.5250   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -0.6065    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -1.2720    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.8018    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -1.4051    1.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -1.0582    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -1.6238    1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184   -0.6827   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    0.7109   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    0.2089    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    1.6953    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    1.6246   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092    1.9156   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    1.0033   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -1.0554    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -2.2089    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12  3  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
M  END
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3D SDF for HMDB0245783 (2H-1-Benzopyran-2-one, aminomethyl-)

  Mrv1652309112100502D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245783

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC1=CC2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,6,11H2

> <INCHI_KEY>
AUUIARVPJHGTSA-UHFFFAOYSA-N

> <FORMULA>
C10H9NO2

> <MOLECULAR_WEIGHT>
175.187

> <EXACT_MASS>
175.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.904240089867724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(aminomethyl)-2H-chromen-2-one

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.7912571513333336

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.708646884691051

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
49.337900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(aminomethyl)chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245783 (2H-1-Benzopyran-2-one, aminomethyl-)

HMDB0245783
     RDKit          3D
2H-1-Benzopyran-2-one, aminomethyl-
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.5024    0.3438   -1.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    0.5190    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    0.0930    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    0.7649   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315    0.3155   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.9945   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.5250   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -0.6065    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -1.2720    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.8018    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -1.4051    1.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -1.0582    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -1.6238    1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184   -0.6827   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    0.7109   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    0.2089    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    1.6953    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    1.6246   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092    1.9156   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    1.0033   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -1.0554    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -2.2089    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12  3  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
M  END
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PDB for HMDB0245783 (2H-1-Benzopyran-2-one, aminomethyl-)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
CONECT   12    8   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0245783 (2H-1-Benzopyran-2-one, aminomethyl-)

COMPND    HMDB0245783
HETATM    1  N1  UNL     1      -3.502   0.344  -1.009  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.820   0.519   0.260  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.377   0.093   0.268  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.414   0.765  -0.351  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.931   0.316  -0.207  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.950   0.994  -0.807  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.283   0.525  -0.651  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.399  -0.606   0.126  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.343  -1.272   0.740  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.067  -0.802   0.571  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.077  -1.405   1.146  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.125  -1.058   1.067  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.076  -1.624   1.630  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.418  -0.683  -1.263  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.507   0.711  -0.929  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.353   0.209   1.208  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.771   1.695   0.403  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.533   1.625  -0.947  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.809   1.916  -1.389  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.127   1.003  -1.096  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.442  -1.055   0.262  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.469  -2.209   1.330  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   16   17
CONECT    3    4    4   12
CONECT    4    5   18
CONECT    5    6    6   10
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11
CONECT   11   12
CONECT   12   13   13
END
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SMILES for HMDB0245783 (2H-1-Benzopyran-2-one, aminomethyl-)

NCC1=CC2=CC=CC=C2OC1=O
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INCHI for HMDB0245783 (2H-1-Benzopyran-2-one, aminomethyl-)

InChI=1S/C10H9NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,6,11H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H9NO2
Average Molecular Weight175.187
Monoisotopic Molecular Weight175.063328534
IUPAC Name3-(aminomethyl)-2H-chromen-2-one
Traditional Name3-(aminomethyl)chromen-2-one
CAS Registry NumberNot Available
SMILES
NCC1=CC2=CC=CC=C2OC1=O
InChI Identifier
InChI=1S/C10H9NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,6,11H2
InChI KeyAUUIARVPJHGTSA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • Aralkylamine
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9782764
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11608009
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]